back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to RG18 main page   back to O3LYP main page

RG18 results

Density functional: O3LYP

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 ne2 ne -1 2 0.08 0.11 0.21 0.17
2 ar2 ar -1 2 0.27 -0.24 0.14 0.22
3 kr2 kr -1 2 0.40 -0.45 0.21 0.40
4 ne3 ne -1 3 0.27 0.22 0.50 0.41
5 ar3 ar -1 3 0.77 -0.52 0.33 0.58
6 kr3 kr -1 3 1.18 -1.12 0.44 0.92
7 ne4 ne -1 4 0.54 0.37 0.91 0.74
8 ar4 ar -1 4 1.51 -1.07 0.58 1.06
9 ne6 ne -1 6 1.13 0.65 1.77 1.43
10 hfNe ne hf -1 1 1 0.23 0.19 0.54 0.31
11 hfAr ar hf -1 1 1 0.59 0.02 0.58 0.38
12 hfKr kr hf -1 1 1 0.72 -0.04 0.62 0.49
13 c2h2Ne ne c2h2 -1 1 1 0.12 0.03 0.22 0.21
14 c2h2Ar ar c2h2 -1 1 1 0.33 -0.30 0.12 0.20
15 c2h6Ne ne c2h6 -1 1 1 0.24 -0.03 0.31 0.23
16 c2h6Ar ar c2h6 -1 1 1 0.54 -0.45 0.23 0.24
17 bzNe ne bz -1 1 1 0.40 -0.21 0.26 0.25
18 bzAr ar bz -1 1 1 1.12 -1.32 0.05 0.30
MD -0.23 0.45 0.47
MAD 0.41 0.45 0.47
RMSD 0.56 0.59 0.58